Molecule

ID:54869

General Information
Structure
Molecular Formula
C₁₂H₁₈N₄
Molecular Mass
218.29812
Exact Mass
218.1531466
Charge
0
InChI
InChI=1S/C12H18N4/c1-2-3-4-5-7-13-11-10-6-8-14-12(10)16-9-15-11/h6,8-9H,2-5,7H2,1H3,(H2,13,14,15,16)
InChIKey
UZQHIDKPCIGMBM-UHFFFAOYSA-N
Canonic Smiles
CCCCCCNc1ncnc2c1cc[nH]2
Isomeric Smiles
c12c(ncnc1NCCCCCC)[nH]cc2
Calculated Properties
JChem
Acid pKa
13.593451
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2181025
LogD (pH = 7.4)
2.5524573
Log P
2.7962315
Molar Refractivity
67.3443
Polarizability
25.274801
Polar Surface Area
53.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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